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ASINEX-ZINC04992627

 MMsINC code: MMs00424743
Type: Neutral
Formula: C13H20N+
SMILES:   [NH2+]1C(CC(=CC1CC=C)C=C)CC=C
InChI:   InChI=1/C13H19N/c1-4-7-12-9-11(6-3)10-13(14-12)8-5-2/h4-6,9,12-14H,1-3,7-8,10H2/p+1/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.38559  SlogP: 1.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1229  Sterimol/B1: 2.097  Sterimol/B2: 2.51486  Sterimol/B3: 4.0094
  Sterimol/B4: 8.62796  Sterimol/L: 12.91 
 
 Surface and Volume Properties
  Accessible surface: 457.085  Positive charged surface: 295.348  Negative charged surface: 161.737  Volume: 228
  Hydrophobic surface: 316.844  Hydrophilic surface: 140.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00424744
ASINEX-ZINC04992627